Results for:
PubChem ID: 7824

Methyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names	METHYL HEXANOATE Methyl caproate 106-70-7 Hexanoic acid, methyl ester Hexanoic Acid Methyl Ester Methyl hexoate Methyl n-hexanoate Methyl capronate Methyl hexylate Caproic acid methyl ester FEMA No. 2708 Methyl n-hexoate NSC 5023 Methyl-d3Hexanoate Caproic acid, methyl ester n-Caproic acid methyl ester Methyl ester of hexanoic acid HEXANOIC ACID,METHYL ESTER 246364VPJS NSC-5023 MFCD00009510 WE(1:0/6:0) Methyl caproate (natural) EINECS 203-425-1 BRN 1744683 methylcaproate Methyl Caproate; Methyl hexanoate; Hexanoic acid methyl ester UNII-246364VPJS Methyl hexanoate, 99% hexanoic acid-methyl ester EC 203-425-1 C06 FAME SCHEMBL124681 METHYL CAPROATE [INCI] METHYL HEXANOATE [FCC] METHYL HEXANOATE [FHFI] DTXSID0047616 CHEBI:77322 FEMA 2708 METHYL CAPROATE [USP-RS] Methyl hexanoate, >=99%, FG NSC5023 LMFA07010433 Methyl hexanoate, analytical standard STL453686 AKOS000121260 MCULE-2317616388 Methyl hexanoate, natural, >=99%, FG LS-13339 H0111 NS00007593 S0304 EN300-15456 A801486 J-001632 Q3135043 338DD8BE-299B-44EE-816C-16C9BDD20EC6 Hexanoic acid-methyl ester 1000 microg/mL in n-Hexane Methyl hexanoate, certified reference material, TraceCERT(R) InChI=1/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H Methyl caproate, United States Pharmacopeia (USP) Reference Standard
Microorganism:	Yes
IUPAC name	methyl hexanoate
SMILES	CCCCCC(=O)OC
Inchi	InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Formula	C7H14O2
PubChem ID	7824
Molweight	130.18
LogP	2.5
Atoms	9
Bonds	5
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	77322
Supernatural-ID	SN0255560

mVOC Specific Details

Boiling Point	Degree Reference 148 median
MS-Links	MS-MS Spectrum 6896 MS-MS Spectrum 13569 MS-MS Spectrum 13570 MS-MS Spectrum 6897 MS-MS Spectrum 6898 MS-MS Spectrum 13568
1D-NMR-Links	1D NMR Spectrum 4035 1D NMR Spectrum 3776
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003222 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005302 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005833 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006227 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006242 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006984

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Collimonas Pratensis n/a NA Garbeva et al. 2014 Prokaryota Lactobacillus Rhamnosus na Domiati cheese Pogačić et al. 2016 Prokaryota Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Lactiplantibacillus Plantarum Chen et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Collimonas Pratensis Headspace trapping/GC-MS no Prokaryota Lactobacillus Rhamnosus curd-based broth medium GC/MS yes Prokaryota Lentilactobacillus Buchneri maize silage HS-SPME coupled with GC-TOF MS no Prokaryota Lacticaseibacillus Paracasei maize silage HS-SPME coupled with GC-TOF MS no Lactiplantibacillus Plantarum fermentation of ginkgo kernel juice GC-IMS no